The vibrational and dielectric properties of diamond with N impurities: First principles study

Rusevich, Leonid L.; Kotomin, E. A.; Попов, А. И.; Aiello, G.; Scherer, T.; Lushchik, A.

doi:10.1016/j.diamond.2022.109399

Cited by 5 publications

(2 citation statements)

References 34 publications

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“…As a traditional n-type semiconductor impurity nitrogen (N), it has been studied in recent years, such as: Rusevich, L. L has studied the atomic structure and electrical properties of N doping in diamond [10]. In many donors, phosphorus (P) is a promising candidate with a shallow impurity level of only 0.43 eV at the bottom of the conduction band, which is a very excellent donor impurity [11].…”

Section: Introductionmentioning

confidence: 99%

First-Principles Calculations of P-B Co-doped Cluster N-type Diamond

Lan,

Yang,

Yang

et al. 2024

Preprint

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To achieve n-type doping in diamond, extensive investigations employing first principles have been conducted on various models of phosphorus doping and boron-phosphorus co-doping. The primary focus of this study is to comprehensively analyze the formation energy, band structure, density of states, and ionization energy of these structures. It is observed that within a diamond structure solely composed of phosphorus atoms, the formation energy of an individual carbon atom is excessively high. However, the substitution of two carbon atoms leads to the conversion of diamond into a p-type semiconductor. Upon examining the P-B co-doping structure, it is revealed that the doped impurities exhibit a tendency to form more stable cluster configurations. As the separation between the freely doped atoms and the cluster impurity structure increases, the overall stability of the structure diminishes, consequently resulting in an elevation of the ionization energy. Analysis of the electronic density of states demonstrates that the electron orbit of the B atom makes negligible contributions to the impurity levels during P-B doping.

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Section: Introductionmentioning

confidence: 99%

First-Principles Calculations of P-B Co-doped Cluster N-type Diamond

Lan,

Yang,

Yang

et al. 2024

Preprint

View full text Add to dashboard Cite

show abstract

“…As a traditional n-type semiconductor impurity, nitrogen (N) has been studied in recent years; Rusevich, L. L has studied the atomic structure and electrical properties of N doping in diamond [10]. In many donors, phosphorus (P) is a promising candidate with a shallow impurity level of only 0.43 eV at the bottom of the conduction band, which is a very excellent donor impurity [11].…”

Section: Introductionmentioning

confidence: 99%

First-Principles Calculations of P-B Co-Doped Cluster N-Type Diamond

Lan,

Yang,

Yang

et al. 2024

Crystals

View full text Add to dashboard Cite

To achieve n-type doping in diamond, extensive investigations employing first principles have been conducted on various models of phosphorus doping and boron–phosphorus co-doping. The primary focus of this study is to comprehensively analyze the formation energy, band structure, density of states, and ionization energy of these structures. It is observed that within a diamond structure solely composed of phosphorus atoms, the formation energy of an individual carbon atom is excessively high. However, the P-V complex substitutes 2 of the 216 carbon atoms, leading to the transformation of diamond from an insulator to a p-type semiconductor. Upon examining the P-B co-doped structure, it is revealed that the doped impurities exhibit a tendency to form more stable cluster configurations. As the separation between the individually doped atoms and the cluster impurity structure increases, the overall stability of the structure diminishes, consequently resulting in an elevation of the ionization energy. Examination of the electronic density of states indicates that the contribution of B atoms to the impurity level is negligible in the case of P-B doping.

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